N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C21H19N3O3S2 — CID 1048282

IUPACN-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-2-27-17-6-3-5-14(13-17)19(25)24-21(28)23-16-10-8-15(9-11-16)22-20(26)18-7-4-12-29-18/h3-13H,2H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyAUMUMYYQPSZANO-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.53
Rot. Bonds6

About N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 1048282) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID1048282
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H19N3O3S2/c1-2-27-17-6-3-5-14(13-17)19(25)24-21(28)23-16-10-8-15(9-11-16)22-20(26)18-7-4-12-29-18/h3-13H,2H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyAUMUMYYQPSZANO-UHFFFAOYSA-N
XLogP4.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 1048282) is N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1.
What is the InChIKey of N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is AUMUMYYQPSZANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-2-27-17-6-3-5-14(13-17)19(25)24-21(28)23-16-10-8-15(9-11-16)22-20(26)18-7-4-12-29-18/h3-13H,2H2,1H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1048282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).